logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC02624558

 MMsINC code: MMs01257771
Type: Neutral
Formula: C21H20N2O4S
SMILES:   S(C(C(=O)c1ccc(cc1)CCC)C)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C21H20N2O4S/c1-3-4-14-5-7-15(8-6-14)19(24)13(2)28-21-23-22-20(27-21)16-9-10-17-18(11-16)26-12-25-17/h5-11,13H,3-4,12H2,1-2H3/t13-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=89.4513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -8.86097  SlogP: 4.78127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256041  Sterimol/B1: 2.24844  Sterimol/B2: 2.65506  Sterimol/B3: 4.49926
  Sterimol/B4: 7.23272  Sterimol/L: 22.5016 
 
 Surface and Volume Properties
  Accessible surface: 675.23  Positive charged surface: 389.47  Negative charged surface: 285.76  Volume: 364.875
  Hydrophobic surface: 454.294  Hydrophilic surface: 220.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.